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Pu2Ta(MnN2)3

Alexandria ALEX

Alex-ID: agm032166488 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Ta(MnN2)3
Alex-ID
agm032166488
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.72
ų
Cell a
7.1568
Å
Cell b
7.1568
Å
Cell c
5.9414
Å
α angle
91.15
°
β angle
91.15
°
γ angle
25.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ta(MnN2)3
Pu
2.00 · 16.7%
Ta
1.00 · 8.3%
Mn
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.9196
eV/atom
Corrected total energy
-126.7750
eV
Raw total energy
-126.7750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
16.8910
Total magnetisation
14.6912
μB

Additional Information

Prototype ID

AB2C3D6_168_spg12

Decomposition

Pu3(MnN3)2 Pu(TaN2)2 Mn2N

Computed at

2024-08-14 20:40:01.394069

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032166488).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm032166488
data_agm032166488
_cell_length_a     7.15680
_cell_length_b     7.15680
_cell_length_c     5.94143
_cell_angle_alpha  91.14895
_cell_angle_beta   91.14895
_cell_angle_gamma  25.23615
_cell_volume       129.71908
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.81239 0.81239 0.25020 1.00000
  Pu2 Pu 0.18761 0.18761 0.74980 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.87182 0.87182 0.74367 1.00000
  Mn3 Mn 0.12818 0.12818 0.25633 1.00000
  N1 N 0.34430 0.34430 0.96061 1.00000
  N2 N 0.65306 0.65306 0.46698 1.00000
  N3 N 0.65570 0.65570 0.03939 1.00000
  N4 N 0.01341 0.01341 0.74801 1.00000
  N5 N 0.98659 0.98659 0.25199 1.00000
  N6 N 0.34694 0.34694 0.53302 1.00000
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